ACCESSION: MSBNK-Antwerp_Univ-METOX_P102401_EF88
RECORD_TITLE: THYROTROPIN; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.10
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1024

CH$NAME: THYROTROPIN
CH$NAME: Thyrotropin releasing hormone
CH$NAME: N-[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₆H₂₂N₆O₄
CH$EXACT_MASS: 362.1703
CH$SMILES: C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N
CH$IUPAC: InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)
CH$LINK: CAS 22365-02-2
CH$LINK: PUBCHEM CID:32281
CH$LINK: INCHIKEY XNSAINXGIQZQOO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29935

AC$INSTRUMENT: Agilent 6530 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-999
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 363.178
MS$FOCUSED_ION: PRECURSOR_M/Z 363.1775
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7232444
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0

PK$SPLASH: splash10-00xr-2980000000-02187987c84756b43bcf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0499 C3H6N+ 1 56.0495 7.63
  68.0497 C4H6N+ 1 68.0495 3.41
  69.0449 C3H5N2+ 1 69.0447 2.38
  70.0655 C4H8N+ 1 70.0651 6.01
  71.0685 CH11O3+ 1 71.0703 -24.9
  80.0497 C5H6N+ 1 80.0495 2.87
  81.0448 C4H5N2+ 1 81.0447 0.55
  82.052 C4H6N2+ 1 82.0525 -6.32
  83.0607 C4H7N2+ 1 83.0604 4.44
  84.0446 C4H6NO+ 2 84.0444 2.67
  86.0592 C2H6N4+ 3 86.0587 5.63
  93.0449 C5H5N2+ 1 93.0447 1.78
  95.06 C5H7N2+ 2 95.0604 -3.73
  96.0459 C5H6NO+ 1 96.0444 15.83
  108.0528 C2H8N2O3+ 2 108.0529 -1.66
  109.0468 CH7N3O3+ 2 109.0482 -12.51
  110.071 C5H8N3+ 3 110.0713 -2.65
  112.0407 C5H6NO2+ 2 112.0393 12.72
  114.0532 C3H6N4O+ 3 114.0536 -3.85
  115.0864 C5H11N2O+ 3 115.0866 -2.02
  120.0549 C6H6N3+ 3 120.0556 -6.39
  121.0415 C6H5N2O+ 1 121.0396 15.53
  122.07 C6H8N3+ 4 122.0713 -10.67
  138.0658 C6H8N3O+ 4 138.0662 -2.85
  147.0559 C8H7N2O+ 3 147.0553 3.83
  148.0853 C5H12N2O3+ 4 148.0842 7.13
  149.074 C8H9N2O+ 1 149.0709 20.61
  158.0679 C4H8N5O2+ 3 158.0673 4.19
  160.0876 C11H12O+ 4 160.0883 -4.08
  166.0605 C7H8N3O2+ 4 166.0611 -3.41
  167.068 C5H7N6O+ 4 167.0676 2.46
  176.081 C7H8N6+ 5 176.0805 2.85
  177.0857 C4H11N5O3+ 4 177.0856 0.18
  187.0549 C15H7+ 3 187.0542 3.74
  188.0795 C7H12N2O4+ 5 188.0792 1.72
  203.0917 C10H11N4O+ 4 203.0927 -5.09
  204.0762 C10H10N3O2+ 5 204.0768 -2.79
  205.1085 C10H13N4O+ 4 205.1084 0.38
  217.106 C8H15N3O4+ 4 217.1057 1.48
  221.1028 C10H13N4O2+ 4 221.1033 -2.45
  222.1095 C10H14N4O2+ 4 222.1111 -7.53
  231.0866 C11H11N4O2+ 4 231.0877 -4.42
  232.0714 C11H10N3O3+ 5 232.0717 -1.37
  233.104 C13H15NO3+ 4 233.1046 -2.71
  234.1323 C8H18N4O4+ 3 234.1323 0.11
  235.117 C11H15N4O2+ 3 235.119 -8.5
  249.0981 C11H13N4O3+ 4 249.0982 -0.52
  250.1112 C16H14N2O+ 5 250.1101 4.59
  252.1475 C13H20N2O3+ 3 252.1468 2.65
  262.1298 C12H16N5O2+ 2 262.1299 -0.19
  263.1118 C12H15N4O3+ 4 263.1139 -7.82
  328.1417 C16H18N5O3+ 1 328.1404 3.9
  346.1486 C16H20N5O4+ 1 346.151 -6.88
  363.1764 C16H23N6O4+ 1 363.1775 -3.09
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  56.0499 2521.2 10
  68.0497 628.3 2
  69.0449 1162.1 4
  70.0655 96923.7 414
  71.0685 784.6 3
  80.0497 418 1
  81.0448 2615.9 11
  82.052 521 2
  83.0607 5461.4 23
  84.0446 13150.4 56
  86.0592 1074.4 4
  93.0449 2397.5 10
  95.06 2550 10
  96.0459 296.7 1
  108.0528 559 2
  109.0468 963.1 4
  110.071 124631.8 532
  112.0407 389.3 1
  114.0532 2137.6 9
  115.0864 167376.3 715
  120.0549 816.5 3
  121.0415 240.2 1
  122.07 1222 5
  138.0658 2117.2 9
  147.0559 612.8 2
  148.0853 5556.6 23
  149.074 596 2
  158.0679 284.4 1
  160.0876 280.8 1
  166.0605 21353.9 91
  167.068 301 1
  176.081 100304.7 428
  177.0857 1195.7 5
  187.0549 268.7 1
  188.0795 426.5 1
  203.0917 1310.8 5
  204.0762 24292.9 103
  205.1085 1194.7 5
  217.106 1316.2 5
  221.1028 233746.3 999
  222.1095 2512.7 10
  231.0866 1348.2 5
  232.0714 490 2
  233.104 438.3 1
  234.1323 3070.2 13
  235.117 1787.8 7
  249.0981 134136.1 573
  250.1112 985.9 4
  252.1475 432.7 1
  262.1298 673.5 2
  263.1118 6868.4 29
  328.1417 478.8 2
  346.1486 2015.3 8
  363.1764 23414 100
//